Add funcxy, funcx

Author: Sparks29032

src/diffpy/morph/morph_api.py

@@ -209,7 +209,7 @@ def morph(
             refpars.append("baselineslope")
         elif k == "funcy":
             morph_inst = morph_cls()
-            morph_inst.function = rv_cfg.get("function", None)
+            morph_inst.function = rv_cfg.get("funcy_function", None)
             if morph_inst.function is None:
                 raise ValueError(
                     "Must provide a 'function' when using 'parameters'"

src/diffpy/morph/morph_io.py

@@ -79,40 +79,41 @@ def single_morph_output(
                 rw_pos + idx, (f"squeeze a{idx}", sq_dict[f"a{idx}"])
             )
         mr_copy = dict(morph_results_list)
-    func_function = None
-    if "function" in mr_copy:
-        func_function = mr_copy.pop("function")
-    if "funcxy" in mr_copy:
-        fxy_dict = mr_copy.pop("funcxy")
-        rw_pos = list(mr_copy.keys()).index("Rw")
-        morph_results_list = list(mr_copy.items())
-        for idx, key in enumerate(fxy_dict):
-            morph_results_list.insert(
-                rw_pos + idx, (f"funcxy {key}", fxy_dict[key])
-            )
-        mr_copy = dict(morph_results_list)
-    elif "funcy" in mr_copy:
-        fy_dict = mr_copy.pop("funcy")
-        rw_pos = list(mr_copy.keys()).index("Rw")
-        morph_results_list = list(mr_copy.items())
-        for idx, key in enumerate(fy_dict):
-            morph_results_list.insert(
-                rw_pos + idx, (f"funcy {key}", fy_dict[key])
-            )
-        mr_copy = dict(morph_results_list)
+
+    # Handle special inputs (functional remove)
+    func_dicts = {
+        "funcxy": [None, None],
+        "funcx": [None, None],
+        "funcy": [None, None],
+    }
+    for func in func_dicts.keys():
+        if f"{func}_function" in mr_copy:
+            func_dicts[func][0] = mr_copy.pop(f"{func}_function")
+        if func in mr_copy:
+            func_dicts[func][1] = mr_copy.pop(func)
+            rw_pos = list(mr_copy.keys()).index("Rw")
+            morph_results_list = list(mr_copy.items())
+            for idx, key in enumerate(func_dicts[func][1]):
+                morph_results_list.insert(
+                    rw_pos + idx, (f"{func} {key}", func_dicts[func][1][key])
+                )
+            mr_copy = dict(morph_results_list)
+
     # Normal inputs
     morphs_out += "\n".join(
         f"# {key} = {mr_copy[key]:.6f}" for key in mr_copy.keys()
     )
-    # Special inputs (functional)
-    if func_function is not None:
-        morphs_in += '# function =\n"""\n'
-        f_code, _ = inspect.getsourcelines(func_function)
-        n_leading = len(f_code[0]) - len(f_code[0].lstrip())
-        for idx, f_line in enumerate(f_code):
-            f_code[idx] = f_line[n_leading:]
-        morphs_in += "".join(f_code)
-        morphs_in += '"""\n'
+
+    # Handle special inputs (functional add)
+    for func in func_dicts.keys():
+        if func_dicts[func][0] is not None:
+            morphs_in += f'# {func} function =\n"""\n'
+            f_code, _ = inspect.getsourcelines(func_dicts[func][0])
+            n_leading = len(f_code[0]) - len(f_code[0].lstrip())
+            for idx, f_line in enumerate(f_code):
+                f_code[idx] = f_line[n_leading:]
+            morphs_in += "".join(f_code)
+            morphs_in += '"""\n'
 
     # Printing to terminal
     if stdout_flag:

src/diffpy/morph/morphapp.py

@@ -99,12 +99,12 @@ def custom_error(self, msg):
     parser.add_option(
         "--rmin",
         type="float",
-        help="Minimum r-value to use for PDF comparisons.",
+        help="Minimum r-value (abscissa) to use for function comparisons.",
     )
     parser.add_option(
         "--rmax",
         type="float",
-        help="Maximum r-value to use for PDF comparisons.",
+        help="Maximum r-value (abscissa) to use for function comparisons.",
     )
     parser.add_option(
         "--tolerance",
@@ -510,20 +510,26 @@ def single_morph(
 
     # Python-Specific Morphs
     if pymorphs is not None:
-        # funcxy value is a tuple (function,{param_dict})
+        # funcxy/funcx/funcy value is a tuple (function,{param_dict})
         if "funcxy" in pymorphs:
             mfxy_function = pymorphs["funcxy"][0]
             mfxy_params = pymorphs["funcxy"][1]
             chain.append(morphs.MorphFuncxy())
-            config["function"] = mfxy_function
+            config["funcxy_function"] = mfxy_function
             config["funcxy"] = mfxy_params
             refpars.append("funcxy")
-        # funcy value is a tuple (function,{param_dict})
-        elif "funcy" in pymorphs:
+        if "funcx" in pymorphs:
+            mfx_function = pymorphs["funcx"][0]
+            mfx_params = pymorphs["funcx"][1]
+            chain.append(morphs.MorphFuncx())
+            config["funcx_function"] = mfx_function
+            config["funcx"] = mfx_params
+            refpars.append("funcx")
+        if "funcy" in pymorphs:
             mfy_function = pymorphs["funcy"][0]
             mfy_params = pymorphs["funcy"][1]
             chain.append(morphs.MorphFuncy())
-            config["function"] = mfy_function
+            config["funcy_function"] = mfy_function
             config["funcy"] = mfy_params
             refpars.append("funcy")
 
@@ -690,6 +696,9 @@ def single_morph(
 
     # FOR FUTURE MAINTAINERS
     # Any new morph should have their input morph parameters updated here
+    # You should also update the IO in morph_io
+    # if you think there requires special handling
+
     # Input morph parameters
     morph_inputs = {
         "scale": scale_in,
@@ -712,11 +721,16 @@ def single_morph(
                         ]
                     }
                 )
-        elif "funcy" in pymorphs:
+        if "funcy" in pymorphs:
             for funcy_param in pymorphs["funcy"][1].keys():
                 morph_inputs.update(
                     {f"funcy {funcy_param}": pymorphs["funcy"][1][funcy_param]}
                 )
+        if "funcx" in pymorphs:
+            for funcy_param in pymorphs["funcx"][1].keys():
+                morph_inputs.update(
+                    {f"funcx {funcy_param}": pymorphs["funcx"][1][funcy_param]}
+                )
 
     # Output morph parameters
     morph_results = dict(config.items())

src/diffpy/morph/morphs/__init__.py

@@ -17,6 +17,7 @@
 
 from diffpy.morph.morphs.morph import Morph  # noqa: F401
 from diffpy.morph.morphs.morphchain import MorphChain  # noqa: F401
+from diffpy.morph.morphs.morphfuncx import MorphFuncx
 from diffpy.morph.morphs.morphfuncxy import MorphFuncxy
 from diffpy.morph.morphs.morphfuncy import MorphFuncy
 from diffpy.morph.morphs.morphishape import MorphISphere, MorphISpheroid
@@ -43,6 +44,7 @@
     MorphShift,
     MorphSqueeze,
     MorphFuncy,
+    MorphFuncx,
     MorphFuncxy,
 ]
 

src/diffpy/morph/morphs/morphfuncx.py

@@ -5,10 +5,13 @@
 
 
 class MorphFuncx(Morph):
-    """Apply a custom function to the x-axis of the morph function.
+    """Apply a custom function to the x-axis (grid) of the morph
+    function.
 
     General morph function that applies a user-supplied function to the
-    y-coordinates of morph data to make it align with a target.
+    x-coordinates of morph data to make it align with a target.
+
+    Notice: the morph should maintain the monotonicity of the grid.
 
     Configuration Variables
     -----------------------
@@ -56,7 +59,7 @@ class MorphFuncx(Morph):
         >>> y_morph_in = morph.y_morph_in
         >>> x_target_in = morph.x_target_in
         >>> y_target_in = morph.y_target_in
-        >>> parameters_out = morph.funcy
+        >>> parameters_out = morph.funcx
     """
 
     # Define input output types
@@ -65,13 +68,13 @@ class MorphFuncx(Morph):
     yinlabel = LABEL_GR
     xoutlabel = LABEL_RA
     youtlabel = LABEL_GR
-    parnames = ["function", "funcy"]
+    parnames = ["funcx_function", "funcx"]
 
     def morph(self, x_morph, y_morph, x_target, y_target):
-        """Apply the user-supplied Python function to the y-coordinates
+        """Apply the user-supplied Python function to the x-coordinates
         of the morph data."""
         Morph.morph(self, x_morph, y_morph, x_target, y_target)
-        self.x_morph_out = self.function(
-            self.x_morph_in, self.y_morph_in, **self.funcy
+        self.x_morph_out = self.funcx_function(
+            self.x_morph_in, self.y_morph_in, **self.funcx
         )
         return self.xyallout

src/diffpy/morph/morphs/morphfuncxy.py

@@ -56,7 +56,7 @@ class MorphFuncxy(Morph):
         >>> y_morph_in = morph.y_morph_in
         >>> x_target_in = morph.x_target_in
         >>> y_target_in = morph.y_target_in
-        >>> parameters_out = morph.funcy
+        >>> parameters_out = morph.funcxy
     """
 
     # Define input output types
@@ -65,13 +65,13 @@ class MorphFuncxy(Morph):
     yinlabel = LABEL_GR
     xoutlabel = LABEL_RA
     youtlabel = LABEL_GR
-    parnames = ["function", "funcxy"]
+    parnames = ["funcxy_function", "funcxy"]
 
     def morph(self, x_morph, y_morph, x_target, y_target):
         """Apply the user-supplied Python function to the y-coordinates
         of the morph data."""
         Morph.morph(self, x_morph, y_morph, x_target, y_target)
-        self.x_morph_out, self.y_morph_out = self.function(
+        self.x_morph_out, self.y_morph_out = self.funcxy_function(
             self.x_morph_in, self.y_morph_in, **self.funcxy
         )
         return self.xyallout

src/diffpy/morph/morphs/morphfuncy.py

@@ -65,13 +65,13 @@ class MorphFuncy(Morph):
     yinlabel = LABEL_GR
     xoutlabel = LABEL_RA
     youtlabel = LABEL_GR
-    parnames = ["function", "funcy"]
+    parnames = ["funcy_function", "funcy"]
 
     def morph(self, x_morph, y_morph, x_target, y_target):
         """Apply the user-supplied Python function to the y-coordinates
         of the morph data."""
         Morph.morph(self, x_morph, y_morph, x_target, y_target)
-        self.y_morph_out = self.function(
+        self.y_morph_out = self.funcy_function(
             self.x_morph_in, self.y_morph_in, **self.funcy
         )
         return self.xyallout

tests/test_morph_func.py

@@ -145,7 +145,7 @@ def linear_function(x, y, scale, offset):
     x_target = x_morph.copy()
     y_target = np.sin(x_target) * 2 * x_target + 0.4
     cfg = morph_default_config(funcy={"scale": 1.2, "offset": 0.1})
-    cfg["function"] = linear_function
+    cfg["funcy_function"] = linear_function
     morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg)
     morphed_cfg = morph_rv["morphed_config"]
     x_morph_out, y_morph_out, x_target_out, y_target_out = morph_rv[

tests/test_morphfuncy.py

@@ -62,7 +62,7 @@ def test_funcy(function, parameters, expected_function):
     x_morph_expected = x_morph
     y_morph_expected = expected_function(x_morph, y_morph)
     morph = MorphFuncy()
-    morph.function = function
+    morph.funcy_function = function
     morph.funcy = parameters
     x_morph_actual, y_morph_actual, x_target_actual, y_target_actual = (
         morph.morph(x_morph, y_morph, x_target, y_target)

tests/testdata/funcy_target.cgr

@@ -13,7 +13,7 @@
 # funcy a0 = 1.0
 # funcy a1 = 2.0
 # funcy a2 = 3.0
-# function =
+# funcy function =
 """
 def quadratic(x, y, a0, a1, a2):
     return a0 + a1 * x + a2 * y**2